[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate

C12H12FNO2 — CID 135072007

IUPAC[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate
SMILESC=CC/C(=N\OC(C)=O)c1cccc(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-5-12(14-16-9(2)15)10-6-4-7-11(13)8-10/h3-4,6-8H,1,5H2,2H3/b14-12+
InChIKeyQVYGEDGZFINGAK-WYMLVPIESA-N
MW221.23 g/mol
LogP2.67
Rot. Bonds4

About [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate

[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate (PubChem CID 135072007) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate
PubChem CID135072007
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate
SMILESC=CC/C(=N\OC(C)=O)c1cccc(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-5-12(14-16-9(2)15)10-6-4-7-11(13)8-10/h3-4,6-8H,1,5H2,2H3/b14-12+
InChIKeyQVYGEDGZFINGAK-WYMLVPIESA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate?
The IUPAC name of [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate (CID 135072007) is [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate.
What is the SMILES notation for [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate?
The canonical SMILES for [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate is C=CC/C(=N\OC(C)=O)c1cccc(F)c1.
What is the InChIKey of [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate?
The InChIKey is QVYGEDGZFINGAK-WYMLVPIESA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-5-12(14-16-9(2)15)10-6-4-7-11(13)8-10/h3-4,6-8H,1,5H2,2H3/b14-12+.
What are the key properties of [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate?
[(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate has a molecular weight of 221.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-fluorophenyl)but-3-enylideneamino] acetate is sourced from PubChem (CID 135072007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).